CID 164602026

C32H31Cl2FN3O4Si — CID 164602026

IUPAC—
SMILESO=C(O)c1ccc2nc(CN3CCC(Cc4ccc(F)c(COc5ccc(Cl)cc5Cl)c4)CC3)n(C[C@]3([Si])CCO3)c2c1
InChIInChI=1S/C32H31Cl2FN3O4Si/c33-24-3-6-29(25(34)16-24)41-18-23-14-21(1-4-26(23)35)13-20-7-10-37(11-8-20)17-30-36-27-5-2-22(31(39)40)15-28(27)38(30)19-32(43)9-12-42-32/h1-6,14-16,20H,7-13,17-19H2,(H,39,40)/t32-/m1/s1
InChIKeyDBDNTVZILAOCOO-JGCGQSQUSA-N
MW639.61 g/mol
LogP6.50
Rot. Bonds10

About CID 164602026

CID 164602026 (PubChem CID 164602026) has the molecular formula C32H31Cl2FN3O4Si and a molecular weight of 639.61 g/mol.

Molecular Properties

Compound NameCID 164602026
PubChem CID164602026
Molecular FormulaC32H31Cl2FN3O4Si
Molecular Weight639.61 g/mol
Exact Mass638.14
IUPAC Name—
SMILESO=C(O)c1ccc2nc(CN3CCC(Cc4ccc(F)c(COc5ccc(Cl)cc5Cl)c4)CC3)n(C[C@]3([Si])CCO3)c2c1
InChIInChI=1S/C32H31Cl2FN3O4Si/c33-24-3-6-29(25(34)16-24)41-18-23-14-21(1-4-26(23)35)13-20-7-10-37(11-8-20)17-30-36-27-5-2-22(31(39)40)15-28(27)38(30)19-32(43)9-12-42-32/h1-6,14-16,20H,7-13,17-19H2,(H,39,40)/t32-/m1/s1
InChIKeyDBDNTVZILAOCOO-JGCGQSQUSA-N
XLogP6.50
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.61
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]methyl]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane
CID 167569453
2-[[4-[[3-[(2,4-dichlorophenoxy)methyl]pyrazol-1-yl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid;sulfane
CID 167661357
2-[[4-[[3-[(4-chloro-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
CID 170938265
2-[[4-[[6-[(2,4-dichlorophenyl)methoxy]-2-pyridinyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 164601747
2-[[4-[2-[(2,4-dichlorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-methylbenzimidazole-5-carboxylic acid
CID 164601743
2-[[(3R)-3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 166113994
2-[[4-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 164601669
2-[[4-[2-[(2,4-dichlorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
CID 164602037
2-[[4-[[2-[(4-chloro-2-fluorophenoxy)methyl]-4-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
CID 164601608
2-[[4-[[3-[(2-cyano-4-fluorophenoxy)methyl]phenyl]methyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 167417032
2-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]-4-fluorophenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid
CID 170938368
2-[[4-[[4-[(2,4-dichlorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[(S)-oxetan-2-yl(sulfanyl)methyl]benzimidazole-5-carboxylic acid
CID 164601803

Frequently Asked Questions

What is the IUPAC name of CID 164602026?
The IUPAC name of CID 164602026 (CID 164602026) is not available.
What is the SMILES notation for CID 164602026?
The canonical SMILES for CID 164602026 is O=C(O)c1ccc2nc(CN3CCC(Cc4ccc(F)c(COc5ccc(Cl)cc5Cl)c4)CC3)n(C[C@]3([Si])CCO3)c2c1.
What is the InChIKey of CID 164602026?
The InChIKey is DBDNTVZILAOCOO-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H31Cl2FN3O4Si/c33-24-3-6-29(25(34)16-24)41-18-23-14-21(1-4-26(23)35)13-20-7-10-37(11-8-20)17-30-36-27-5-2-22(31(39)40)15-28(27)38(30)19-32(43)9-12-42-32/h1-6,14-16,20H,7-13,17-19H2,(H,39,40)/t32-/m1/s1.
What are the key properties of CID 164602026?
CID 164602026 has a molecular weight of 639.61 g/mol, XLogP of 6.50, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164602026 is sourced from PubChem (CID 164602026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).